8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C66H74F4N14 — CID 159026990

IUPAC8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C4CCN(C)CC4)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(C4CCN(C)CC4)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C33H37F2N7/c2*1-21-30(41(3)39-38-21)25-19-28-29(36-20-25)26-9-10-27(22-13-17-40(2)18-14-22)37-32(26)42(28)31(23-7-5-4-6-8-23)24-11-15-33(34,35)16-12-24/h2*4-10,19-20,22,24,31H,11-18H2,1-3H3
InChIKeyJUKCBQQXAXUAOM-UHFFFAOYSA-N
MW1139.41 g/mol
LogP13.83
Rot. Bonds10

About 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 159026990) has the molecular formula C66H74F4N14 and a molecular weight of 1139.41 g/mol. Its IUPAC name is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID159026990
Molecular FormulaC66H74F4N14
Molecular Weight1139.41 g/mol
Exact Mass1138.62
IUPAC Name8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3ccc(C4CCN(C)CC4)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(C4CCN(C)CC4)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1
InChIInChI=1S/2C33H37F2N7/c2*1-21-30(41(3)39-38-21)25-19-28-29(36-20-25)26-9-10-27(22-13-17-40(2)18-14-22)37-32(26)42(28)31(23-7-5-4-6-8-23)24-11-15-33(34,35)16-12-24/h2*4-10,19-20,22,24,31H,11-18H2,1-3H3
InChIKeyJUKCBQQXAXUAOM-UHFFFAOYSA-N
XLogP13.83
TPSA129.32 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.41
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 159026990) is 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1nnn(C)c1-c1cnc2c3ccc(C4CCN(C)CC4)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.Cc1nnn(C)c1-c1cnc2c3ccc(C4CCN(C)CC4)nc3n(C(c3ccccc3)C3CCC(F)(F)CC3)c2c1.
What is the InChIKey of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JUKCBQQXAXUAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H37F2N7/c2*1-21-30(41(3)39-38-21)25-19-28-29(36-20-25)26-9-10-27(22-13-17-40(2)18-14-22)37-32(26)42(28)31(23-7-5-4-6-8-23)24-11-15-33(34,35)16-12-24/h2*4-10,19-20,22,24,31H,11-18H2,1-3H3.
What are the key properties of 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1139.41 g/mol, XLogP of 13.83, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4,4-difluorocyclohexyl)-phenylmethyl]-5-(3,5-dimethyltriazol-4-yl)-11-(1-methylpiperidin-4-yl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 159026990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).